CID 171990267

Nostocyclophane j

Structural Information

Molecular Formula
C36H55Cl3O6
SMILES
CCCC[C@@H](CCC[C@H](C[C@H](C1=CC(=CC(=C1)O)O)OC)Cl)C2=C(C=C(C=C2O)[C@@H](C[C@@H](CCCC(CCCC)Cl)Cl)OC)O
InChI
InChI=1S/C36H55Cl3O6/c1-5-7-11-24(12-9-15-28(38)21-34(44-3)25-17-30(40)23-31(41)18-25)36-32(42)19-26(20-33(36)43)35(45-4)22-29(39)16-10-14-27(37)13-8-6-2/h17-20,23-24,27-29,34-35,40-43H,5-16,21-22H2,1-4H3/t24-,27?,28+,29+,34+,35+/m0/s1
InChIKey
DMVXWSDAPTUYDE-VEACJFLBSA-N
Compound name
2-[(5S,9R,11R)-9-chloro-11-(3,5-dihydroxyphenyl)-11-methoxyundecan-5-yl]-5-[(1R,3R)-3,7-dichloro-1-methoxyundecyl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.3064 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.31368 254.2
[M+Na]+ 711.29562 253.3
[M-H]- 687.29912 252.3
[M+NH4]+ 706.34022 253.5
[M+K]+ 727.26956 246.8
[M+H-H2O]+ 671.30366 248.7
[M+HCOO]- 733.30460 247.6
[M+CH3COO]- 747.32025 268.6
[M+Na-2H]- 709.28107 239.8
[M]+ 688.30585 265.5
[M]- 688.30695 265.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.